propyrisulfuron_CONF11_water

Title:	propyrisulfuron_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427870
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF11_water
Cl	-4.803781	-0.310517	1.660371
S	-1.999350	-1.468195	-0.231725
O	-1.778170	-1.723128	-1.639643
O	-2.812153	-2.371891	0.546290
O	-1.115679	-0.742938	2.483920
O	3.156330	-1.817909	-1.974812
O	5.610342	-0.245731	1.639444
N	-2.060771	1.244777	-0.522352
N	-0.978828	1.278671	-1.285654
N	-3.799376	1.922227	0.689841
N	-0.469388	-1.369105	0.399221
N	1.092345	-0.757532	2.005623
N	2.110951	-1.307069	-0.008076
N	3.347699	-0.505850	1.834538
C	-2.642277	0.118806	0.002889
C	-0.577964	2.466289	-1.652573
C	0.643600	2.535644	-2.519621
C	-2.790135	2.312875	-0.081377
C	1.856066	1.810613	-1.940389
C	-1.256494	3.653604	-1.265310
C	-2.366349	3.586592	-0.482633
C	-3.701819	0.599126	0.750613
C	2.285799	2.334410	-0.579759
C	-0.229490	-0.949056	1.682033
C	2.228994	-0.862602	1.231288
C	3.226794	-1.386140	-0.726741
C	4.452189	-0.591713	1.105548
C	4.461463	-1.031748	-0.213922
C	1.889052	-2.207460	-2.501352
C	5.640315	0.237081	2.981273
H	0.399452	2.112347	-3.497350
H	0.889015	3.584869	-2.690689
H	2.677805	1.912469	-2.651500
H	1.636589	0.744581	-1.876048
H	-0.875483	4.607580	-1.599694
H	-2.909507	4.463269	-0.161300
H	1.535921	2.143740	0.189692
H	3.214774	1.863198	-0.256269
H	2.462466	3.411366	-0.606819
H	1.244398	-0.432889	2.951566
H	5.368873	-1.094069	-0.796067
H	1.189114	-1.371289	-2.535647
H	1.452792	-3.031099	-1.936265
H	2.082264	-2.538789	-3.517399
H	6.683017	0.461099	3.187299
H	5.288842	-0.513366	3.688249
H	5.049722	1.145405	3.094842
H	0.339527	-1.462114	-0.232372

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.693939
S2	C15	1.728286
S2	N11	1.657919
S2	O3	1.447807
S2	O4	1.443129
O5	C24	1.212781
O6	C29	1.426530
O6	C26	1.322524
O7	C30	1.426363
O7	C27	1.321388
N8	C15	1.371801
N8	C18	1.366479
N8	N9	1.324530
N9	C16	1.306047
N10	C18	1.328891
N10	C22	1.328084
N11	C24	1.370985
N11	H48	1.030487
N12	C25	1.379350
N12	C24	1.374278
N12	H40	1.011593
N13	C26	1.329600
N13	C25	1.321934
N14	C27	1.326159
N14	C25	1.320107
C15	C22	1.382906
C16	C17	1.499600
C16	C20	1.421300
C17	C19	1.526844
C17	H31	1.093043
C17	H32	1.091039
C18	C21	1.401055
C19	C23	1.519983
C19	H33	1.091471
C19	H34	1.090291
C20	C21	1.359725
C20	H35	1.080302
C21	H36	1.080203
C23	H39	1.091686
C23	H37	1.091204
C23	H38	1.090725
C26	C28	1.383107
C27	C28	1.390941
C28	H41	1.079893
C29	H42	1.090996
C29	H43	1.089967
C29	H44	1.086030
C30	H47	1.089381
C30	H46	1.089275
C30	H45	1.086213

Solvation input


CPCM Dielectric	-0.05335755Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2238.49919129	Eh
Nuclear Repulsion	3607.59281667	Eh
Electronic Energy	-5846.09200796	Eh
One Electron Energy	-10247.02135952	Eh
Two Electron Energy	4400.92935155	Eh
Potential Energy	-4469.93497427	Eh
Kinetic Energy	2231.43578297	Eh
Virial Ratio	2.00316541
Dispersion correction	-0.031596966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.95859	-37.43093	4.52766
y	15.15800	-11.70857	3.44943
z	-12.64724	11.22955	-1.41768
μ [Debye]			14.90978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49919129	Eh
Final Single Point Energy	-2238.53078826
CPCM Dielectric	-0.05335755	Eh
Nuclear Repulsion	3607.59281667	Eh
Dispersion correction	-0.031596966	Eh

Report data

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